MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02236973

Type: Ionized
Formula: C₁₃H₉O₄S-

SMILES:

S(=O)(=O)(c1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H10O4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-9H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.812 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -3.57928	SlogP: 0.8829	Reactive groups: 0

Topological Properties
Globularity: 0.180599	Sterimol/B1: 3.40583	Sterimol/B2: 3.96888	Sterimol/B3: 4.7725
Sterimol/B4: 5.02334	Sterimol/L: 12.3267

Surface and Volume Properties
Accessible surface: 426.475	Positive charged surface: 183.541	Negative charged surface: 242.934	Volume: 225.125
Hydrophobic surface: 311.49	Hydrophilic surface: 114.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02236972
NCID-ZINC01579113